# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 07:45:19 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 4-(5-amino-1,2-oxazol-3-yl)-6-(propan-2-yl)benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cc(c(O)cc1O)c2cc(N)on2
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 FJ3  FJ3  4-(5-amino-1,2-oxazol-3-yl)-6-(propan-2-yl)benzene-1,3-diol  ligand  31  17  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FJ3
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 FJ3  C01  C  CR6   0   0.325  -2.4354   1.1503   0.0029
 FJ3  C02  C  CR16  0  -0.514  -1.4273   2.1051   0.0880
 FJ3  C03  C  CR6   0   0.332  -0.0924   1.7276   0.1632
 FJ3  C04  C  CR6   0  -0.054   0.2518   0.3713   0.1500
 FJ3  C05  C  CR16  0  -0.337  -0.7874  -0.5570   0.0660
 FJ3  C06  C  CR6   0   0.062  -2.1278  -0.2159  -0.0065
 FJ3  C07  C  CH1   0  -0.319  -3.1915  -1.2886  -0.1006
 FJ3  O08  O  OH1   0  -0.625  -3.7285   1.5138  -0.0764
 FJ3  O09  O  OH1   0  -0.625   0.8874   2.6424   0.2621
 FJ3  C10  C  CR5   0   0.287   1.6390  -0.0948   0.2380
 FJ3  N11  N  N     0  -0.229   1.8782  -1.2801   0.7419
 FJ3  O12  O  O     0  -0.355   3.2418  -1.4657   0.6349
 FJ3  C13  C  CR5   0   0.600   3.7958  -0.3946   0.0736
 FJ3  C14  C  CR15  0  -0.570   2.8304   0.5312  -0.2038
 FJ3  N15  N  NH2   0  -0.851   5.1426  -0.3887  -0.0571
 FJ3  C16  C  CH3   0  -0.642  -3.0456  -2.1040  -1.3859
 FJ3  C17  C  CH3   0  -0.642  -3.1702  -2.2025   1.1258
 FJ3  H1   H  HCR6  0   0.280  -1.6838   3.1609   0.1003
 FJ3  H2   H  HCR6  0   0.249  -0.5194  -1.6070   0.0428
 FJ3  H3   H  HCH1  0   0.245  -4.1697  -0.8059  -0.1288
 FJ3  H4   H  HOH1  0   0.478  -3.8119   2.4739  -0.0689
 FJ3  H5   H  HOH1  0   0.479   0.5179   3.5325   0.2499
 FJ3  H6   H  HCR5  0   0.269   2.9596   1.4874  -0.6766
 FJ3  H7   H  HNH2  0   0.401   5.5944  -1.2842  -0.1629
 FJ3  H8   H  HNH2  0   0.404   5.5097   0.3113  -0.6810
 FJ3  H9   H  HCH3  0   0.218  -2.0967  -2.6442  -1.4068
 FJ3  H10  H  HCH3  0   0.228  -3.8457  -2.8421  -1.4679
 FJ3  H11  H  HCH3  0   0.230  -3.0849  -1.4669  -2.2702
 FJ3  H12  H  HCH3  0   0.228  -3.9801  -2.9317   1.0729
 FJ3  H13  H  HCH3  0   0.217  -2.2318  -2.7567   1.1943
 FJ3  H14  H  HCH3  0   0.230  -3.2885  -1.6338   2.0488

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 FJ3  N15  C13  single    1.353  0.020  1.353
 FJ3  O12  C13  aromatic  1.330  0.020  1.330
 FJ3  O12  N11  aromatic  1.380  0.020  1.380
 FJ3  C13  C14  aromatic  1.366  0.020  1.366
 FJ3  N11  C10  aromatic  1.310  0.020  1.310
 FJ3  C14  C10  aromatic  1.417  0.020  1.417
 FJ3  C10  C04  single    1.466  0.020  1.466
 FJ3  C04  C05  aromatic  1.396  0.020  1.396
 FJ3  C04  C03  aromatic  1.399  0.020  1.399
 FJ3  O09  C03  single    1.344  0.020  1.344
 FJ3  C05  C06  aromatic  1.385  0.020  1.385
 FJ3  C03  C02  aromatic  1.389  0.020  1.389
 FJ3  C16  C07  single    1.529  0.020  1.529
 FJ3  C06  C07  single    1.514  0.020  1.514
 FJ3  C06  C01  aromatic  1.400  0.020  1.400
 FJ3  C17  C07  single    1.530  0.020  1.530
 FJ3  C02  C01  aromatic  1.391  0.020  1.391
 FJ3  C01  O08  single    1.346  0.020  1.346
 FJ3  C02  H1   single    0.930  0.020  1.080
 FJ3  C05  H2   single    0.930  0.020  1.080
 FJ3  C07  H3   single    0.970  0.020  1.090
 FJ3  O08  H4   single    0.850  0.020  0.980
 FJ3  O09  H5   single    0.850  0.020  0.980
 FJ3  C14  H6   single    0.930  0.020  1.080
 FJ3  N15  H7   single    0.890  0.020  1.040
 FJ3  N15  H8   single    0.890  0.020  1.040
 FJ3  C16  H9   single    0.970  0.020  1.090
 FJ3  C16  H10  single    0.970  0.020  1.090
 FJ3  C16  H11  single    0.970  0.020  1.090
 FJ3  C17  H12  single    0.970  0.020  1.090
 FJ3  C17  H13  single    0.970  0.020  1.090
 FJ3  C17  H14  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 FJ3  O08  C01  C06  118.31  3.000
 FJ3  O08  C01  C02  120.97  3.000
 FJ3  C06  C01  C02  120.72  3.000
 FJ3  H1   C02  C03  119.36  3.000
 FJ3  H1   C02  C01  119.77  3.000
 FJ3  C03  C02  C01  120.87  3.000
 FJ3  O09  C03  C04  118.75  3.000
 FJ3  O09  C03  C02  121.30  3.000
 FJ3  C04  C03  C02  119.95  3.000
 FJ3  C10  C04  C05  119.77  3.000
 FJ3  C05  C04  C03  117.51  3.000
 FJ3  C10  C04  C03  122.71  3.000
 FJ3  H2   C05  C06  118.48  3.000
 FJ3  H2   C05  C04  117.48  3.000
 FJ3  C06  C05  C04  124.04  3.000
 FJ3  C07  C06  C05  120.59  3.000
 FJ3  C07  C06  C01  122.51  3.000
 FJ3  C05  C06  C01  116.91  3.000
 FJ3  H3   C07  C17  107.31  3.000
 FJ3  H3   C07  C16  107.44  3.000
 FJ3  C17  C07  C16  110.73  3.000
 FJ3  H3   C07  C06  108.55  3.000
 FJ3  C17  C07  C06  111.33  3.000
 FJ3  C16  C07  C06  111.29  3.000
 FJ3  H4   O08  C01  110.60  3.000
 FJ3  H5   O09  C03  110.37  3.000
 FJ3  C14  C10  N11  111.49  3.000
 FJ3  C14  C10  C04  129.54  3.000
 FJ3  N11  C10  C04  118.92  3.000
 FJ3  O12  N11  C10  105.80  3.000
 FJ3  C13  O12  N11  109.63  3.000
 FJ3  N15  C13  C14  132.92  3.000
 FJ3  C14  C13  O12  109.70  3.000
 FJ3  N15  C13  O12  117.31  3.000
 FJ3  H6   C14  C13  127.40  3.000
 FJ3  H6   C14  C10  129.17  3.000
 FJ3  C13  C14  C10  103.39  3.000
 FJ3  H8   N15  H7   112.89  3.000
 FJ3  H8   N15  C13  115.19  3.000
 FJ3  H7   N15  C13  116.88  3.000
 FJ3  H11  C16  H10  107.92  3.000
 FJ3  H11  C16  H9   107.75  3.000
 FJ3  H10  C16  H9   107.52  3.000
 FJ3  H11  C16  C07  111.50  3.000
 FJ3  H10  C16  C07  110.71  3.000
 FJ3  H9   C16  C07  111.28  3.000
 FJ3  H14  C17  H13  107.75  3.000
 FJ3  H14  C17  H12  108.00  3.000
 FJ3  H13  C17  H12  107.56  3.000
 FJ3  H14  C17  C07  111.44  3.000
 FJ3  H13  C17  C07  111.43  3.000
 FJ3  H12  C17  C07  110.49  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 FJ3  CONST_01  C04  C05  C06  C01    0.00   0.0  0
 FJ3  CONST_02  C04  C03  C02  C01    0.00   0.0  0
 FJ3  CONST_03  C10  C04  C03  C02  180.00   0.0  0
 FJ3  CONST_04  C05  C04  C03  C02    0.00   0.0  0
 FJ3  CONST_05  C05  C06  C01  C02    0.00   0.0  0
 FJ3  CONST_08  C06  C05  C04  C03    0.00   0.0  0
 FJ3  CONST_09  C06  C01  C02  C03    0.00   0.0  0
 FJ3  CONST_10  O12  N11  C10  C04  180.00   0.0  0
 FJ3  CONST_11  C13  C14  C10  C04  180.00   0.0  0
 FJ3  CONST_14  C10  C04  C05  C06  180.00   0.0  0
 FJ3  CONST_15  C13  O12  N11  C10    0.00   0.0  0
 FJ3  CONST_16  O12  C13  C14  C10    0.00   0.0  0
 FJ3  CONST_17  C14  C13  O12  N11    0.00   0.0  0
 FJ3  CONST_18  C13  C14  C10  N11    0.00   0.0  0
 FJ3  CONST_19  C14  C10  N11  O12    0.00   0.0  0
 FJ3  CONST_20  O09  C03  C02  C01  180.00   0.0  0
 FJ3  CONST_21  C07  C06  C01  C02  180.00   0.0  0
 FJ3  CONST_22  O08  C01  C02  C03  180.00   0.0  0
 FJ3  CONST_23  C07  C06  C05  C04  180.00   0.0  0
 FJ3  CONST_24  O09  C03  C04  C05  180.00   0.0  0
 FJ3  CONST_25  O08  C01  C06  C05  180.00   0.0  0
 FJ3  CONST_26  C10  C04  C03  O09    0.00   0.0  0
 FJ3  CONST_27  N15  C13  C14  C10  180.00   0.0  0
 FJ3  CONST_28  N15  C13  O12  N11  180.00   0.0  0
 FJ3  CONST_29  H2   C05  C06  C01  180.00   0.0  0
 FJ3  CONST_30  H6   C14  C10  C04    0.00   0.0  0
 FJ3  CONST_31  H1   C02  C03  C04  180.00   0.0  0
 FJ3  CONST_33  H8   N15  C13  O12  180.00   0.0  0
 FJ3  Var_01    C16  C07  C06  C01  116.59  30.0  2
 FJ3  Var_02    H9   C16  C07  C06   63.26  30.0  3
 FJ3  Var_03    H12  C17  C07  C06  176.56  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 FJ3  plan-1  C04  0.020
 FJ3  plan-1  C10  0.020
 FJ3  plan-1  N11  0.020
 FJ3  plan-1  O12  0.020
 FJ3  plan-1  C13  0.020
 FJ3  plan-1  C14  0.020
 FJ3  plan-1  N15  0.020
 FJ3  plan-1  H6   0.020
 FJ3  plan-2  C01  0.020
 FJ3  plan-2  C02  0.020
 FJ3  plan-2  C03  0.020
 FJ3  plan-2  C04  0.020
 FJ3  plan-2  C05  0.020
 FJ3  plan-2  C06  0.020
 FJ3  plan-2  C07  0.020
 FJ3  plan-2  O08  0.020
 FJ3  plan-2  O09  0.020
 FJ3  plan-2  C10  0.020
 FJ3  plan-2  H1   0.020
 FJ3  plan-2  H2   0.020
 FJ3  plan-3  C13  0.020
 FJ3  plan-3  N15  0.020
 FJ3  plan-3  H7   0.020
 FJ3  plan-3  H8   0.020

